FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid

Sundaraganesan, N.; Ilakiamani, S.; Joshua, B. Dominic

doi:10.1016/j.saa.2006.07.016

Cited by 122 publications

(33 citation statements)

References 17 publications

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“…C-H out-of-plane bending vibrations are strongly coupled vibrations that occur in the region 1000-750 cm À1 Ref. 52. In the present study, these modes can be clearly observed in Table S2.…”

Section: Naphto-oxazine Group Vibrationssupporting

confidence: 60%

“…The C-H out-ofplane bending vibrations are strongly coupled with vibrations and occur in the region of 1000-750 cm À1 Ref. 52. In the present study, C-H out of bending modes have been observed at 979/977 cm À1 (IR/Ra), 923 cm À1 (Ra) and 825/835 cm À1 (IR/Ra) in the experimental spectrum.…”

Section: Benzoyl Group Vibrations (With Ketone Carbonyl)supporting

confidence: 59%

“…Generally, C-C stretching modes have been observed at 1650-1200 cm À1 in the literature. 51,52 We have observed at 1570/1575 cm À1 (IR/Ra), 1544/1546 cm À1 (IR/Ra), 1284/ 1271 cm À1 (IR/Ra), and 1270/1271 cm À1 (IR/Ra). These C-C stretching modes have been calculated at 1573, 1555, 1298, and 1288 cm À1 with the B3LYP/6-311þþG(d,p) method.…”

Section: Benzoyl Group Vibrations (With Ketone Carbonyl)mentioning

confidence: 75%

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Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

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In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto [2,3-d] [1,3] oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000-400 cm À1 ) and (4000-100 cm À1 ), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311þþG(d,p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance ( 13 C and 1 H-proton) chemical shifts, and UV-Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311þþG(d,p) level.

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Section: Naphto-oxazine Group Vibrationssupporting

confidence: 60%

Section: Benzoyl Group Vibrations (With Ketone Carbonyl)supporting

confidence: 59%

Section: Benzoyl Group Vibrations (With Ketone Carbonyl)mentioning

confidence: 75%

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Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

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“…Derivatives of benzoic acid have been the subject of investigation for many reasons. Derivative of benzoic acid is an essential component of the vitamin complex [2]. 2-Aminobenzoic acid is known as vitamin L, whereas 4-Aminobenzoic acid is known as vitamin B and bacterial vitamin H. Vitamin B complex is a group of water-soluble substances including possible 4-Aminobenzoic acid, which is known as antibacterial agent [3].…”

Section: Introductionmentioning

confidence: 99%

“…Samsonowicz et al have recorded the effect of amino group substituted at 2-, 3-, 4-position of benzoic acid [3]. Sundaragenasan et al [2,4,9,10] have recorded the FT-IR and FT-Raman spectra of 2-Amino-4,5-difluorobenzoic acid, 5-Amino-2-Chlorobenzoic acid, 5-Amino-2-nitrobenzoicacid and 2-Chlorobenzoic acid. * corresponding author; e-mail: haliloturak@sdu.edu.tr…”

Section: Introductionmentioning

confidence: 99%

Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

Kınaytürk

Oturak

2016

Acta Phys. Pol. A

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The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.

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Linear‐Nonlinear Optical and Quantum Chemical Studies on Quinolinium 4‐Aminobenzoate: A Third Order Non‐Linear Optical Material for Optoelectronic Applications

Ravi

Sreedharan

Raghi

et al. 2020

Crystal Research and Technology

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Good quality single crystals of a non‐linear optical (NLO) material, quinolinium 4‐aminobenzoate (ABAQ), are grown by employing solution growth technique. The crystal structure is confirmed via single crystal X‐ray diffraction studies. Grown crystals of the ABAQ compound are characterized by powder X‐ray diffraction, Fourier transform infrared, thermal analysis, and mechanical studies. Ultraviolet–vis–near infrared (UV–vis–NIR) and photoluminescence spectra reflect the optical transmission range of the obtained compound. Dielectric studies and laser damage threshold measurement are carried out to verify the non‐linear activity and surface resistance of the grown crystal. From the Kurtz Perry powder technique, the second harmonic generation efficiency of the ABAQ compound is estimated to be 90% that of the standard potassium dihydrogen phosphate. Z‐Scan technique is performed to investigate the non‐linear behavior of ABAQ crystal. The suitability of ABAQ material for optical limiting and switching applications is also verified. Computational analysis performed upon the stable geometry of ABAQ molecule using density functional theory strongly supports the experimental findings with a significant chemical background. The non‐linear behavior of the title compound is determined by investigating various non‐linear optical (NLO) parameters of electric dipole moment, polarizability, and hyperpolarizability. Based on these inferences, the ABAQ material can be declared as a promising material for optical limiting and switching applications in optoelectronics regime.

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FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid

Cited by 122 publications

References 17 publications

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

Linear‐Nonlinear Optical and Quantum Chemical Studies on Quinolinium 4‐Aminobenzoate: A Third Order Non‐Linear Optical Material for Optoelectronic Applications

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